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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
54 stars 12 forks source link

Add MSD test to aid future development #67

Closed jd15489 closed 1 month ago

jd15489 commented 1 month ago

Added a known MSD calculation to tests. This should allow us to maintain consistency of basic MSD calculations through future development.

This branch also fixes einsum for NPT unwrapping and adds a new mdanalysis example (based on the new test case) to the docs.